MMsINC Database Search


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MMsINC code: MMs00753262

Type: Neutral
Formula: C₁₇H₂₅ClO₂

SMILES:

Clc1ccccc1OCCOCCC1CC(CCC1)C

InChI:

InChI=1/C17H25ClO2/c1-14-5-4-6-15(13-14)9-10-19-11-12-20-17-8-3-2-7-16(17)18/h2-3,7-8,14-15H,4-6,9-13H2,1H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5008 kcal/mol

Physical Properties
Molecular Weight: 296.838 g/mol	logS: -5.83045	SlogP: 4.9518	Reactive groups: 0

Topological Properties
Globularity: 0.0327224	Sterimol/B1: 2.46095	Sterimol/B2: 2.75424	Sterimol/B3: 4.09026
Sterimol/B4: 6.25087	Sterimol/L: 18.3785

Surface and Volume Properties
Accessible surface: 590.185	Positive charged surface: 405.974	Negative charged surface: 184.21	Volume: 304.75
Hydrophobic surface: 564.775	Hydrophilic surface: 25.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.